[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

C24H31NO5S — CID 155032042

IUPAC[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(OCC3CCOCC3)c(CO)c1)[C@@H](C)CC2
InChIInChI=1S/C24H31NO5S/c1-17-3-5-20-6-4-18(2)25(23(20)13-17)31(27,28)22-7-8-24(21(14-22)15-26)30-16-19-9-11-29-12-10-19/h3,5,7-8,13-14,18-19,26H,4,6,9-12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyGQIFXEXXPZKRCH-SFHVURJKSA-N
MW445.58 g/mol
LogP3.82
Rot. Bonds6

About [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (PubChem CID 155032042) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
PubChem CID155032042
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(OCC3CCOCC3)c(CO)c1)[C@@H](C)CC2
InChIInChI=1S/C24H31NO5S/c1-17-3-5-20-6-4-18(2)25(23(20)13-17)31(27,28)22-7-8-24(21(14-22)15-26)30-16-19-9-11-29-12-10-19/h3,5,7-8,13-14,18-19,26H,4,6,9-12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyGQIFXEXXPZKRCH-SFHVURJKSA-N
XLogP3.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011470
[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanol
CID 54595110
[5-[[(2S)-2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[(3,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[(6-ethyl-2,2-dimethyl-3,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-6-ethyl-7-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-7-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-2-ethyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-2-methyl-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 158866550
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The IUPAC name of [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (CID 155032042) is [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.
What is the SMILES notation for [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The canonical SMILES for [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(OCC3CCOCC3)c(CO)c1)[C@@H](C)CC2.
What is the InChIKey of [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The InChIKey is GQIFXEXXPZKRCH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-17-3-5-20-6-4-18(2)25(23(20)13-17)31(27,28)22-7-8-24(21(14-22)15-26)30-16-19-9-11-29-12-10-19/h3,5,7-8,13-14,18-19,26H,4,6,9-12,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol has a molecular weight of 445.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 155032042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).